2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate

C26H34O7 — CID 162697574

IUPAC2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCOC(=O)C1CCC(C2CCC(C(=O)Oc3ccccc3OC)CC2)CC1
InChIInChI=1S/C26H34O7/c1-3-24(27)31-16-17-32-25(28)20-12-8-18(9-13-20)19-10-14-21(15-11-19)26(29)33-23-7-5-4-6-22(23)30-2/h3-7,18-21H,1,8-17H2,2H3
InChIKeyAIHMMMGGJQKSFC-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.49
Rot. Bonds9

About 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate

2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate (PubChem CID 162697574) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate
PubChem CID162697574
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCOC(=O)C1CCC(C2CCC(C(=O)Oc3ccccc3OC)CC2)CC1
InChIInChI=1S/C26H34O7/c1-3-24(27)31-16-17-32-25(28)20-12-8-18(9-13-20)19-10-14-21(15-11-19)26(29)33-23-7-5-4-6-22(23)30-2/h3-7,18-21H,1,8-17H2,2H3
InChIKeyAIHMMMGGJQKSFC-UHFFFAOYSA-N
XLogP4.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate
CID 122664110
1-O-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethoxycarbonyl]cyclohexyl]cyclohexanecarbonyl]oxy-3-methoxyphenoxy]carbonylcyclohexyl]cyclohexanecarbonyl]oxyethyl] 4-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
CID 155301694
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
4-O-(3,5-dimethyl-4-phenylphenyl) 1-O-(2-prop-2-enoyloxyethyl) cyclohexane-1,4-dicarboxylate
CID 162697480
[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
CID 146233877
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
(2-methoxyphenyl) prop-2-enoate
CID 22987486
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912176
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529952

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate (CID 162697574) is 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate is C=CC(=O)OCCOC(=O)C1CCC(C2CCC(C(=O)Oc3ccccc3OC)CC2)CC1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is AIHMMMGGJQKSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7/c1-3-24(27)31-16-17-32-25(28)20-12-8-18(9-13-20)19-10-14-21(15-11-19)26(29)33-23-7-5-4-6-22(23)30-2/h3-7,18-21H,1,8-17H2,2H3.
What are the key properties of 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate?
2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 4-[4-(2-methoxyphenoxy)carbonylcyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 162697574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).